NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
545114 |
2lvt   |
18586 | cing | 4-filtered-FRED | Wattos | check | violation | distance |
data_2lvt
save_distance_constraint_statistics_1
_Distance_constraint_stats_list.Sf_category distance_constraint_statistics
_Distance_constraint_stats_list.Constraint_list_ID 1
_Distance_constraint_stats_list.Constraint_count 246
_Distance_constraint_stats_list.Viol_count 455
_Distance_constraint_stats_list.Viol_total 1225.925
_Distance_constraint_stats_list.Viol_max 0.837
_Distance_constraint_stats_list.Viol_rms 0.0592
_Distance_constraint_stats_list.Viol_average_all_restraints 0.0125
_Distance_constraint_stats_list.Viol_average_violations_only 0.1347
_Distance_constraint_stats_list.Cutoff_violation_report 0.500
_Distance_constraint_stats_list.Details
;
Description of the tags in this list:
* 1 * Administrative tag
* 2 * Administrative tag
* 3 * Administrative tag
* 4 * ID of the restraint list.
* 5 * Number of restraints in list.
* 6 * Number of violated restraints (each model violation is used).
* 7 * Sum of violations in Angstrom.
* 8 * Maximum violation of a restraint without averaging in any way.
* 9 * Rms of violations over all restraints.
* 10 * Average violation over all restraints.
* 11 * Average violation over violated restraints.
This violation is averaged over only those models in which the restraint is violated.
These definitions are from: Doreleijers, et al., J. Mol. Biol. 281, 149-164 (1998).
* 12 * Threshold for reporting violations (in Angstrom) in the last columns of the next table.
* 13 * This tag
Description of the tags in the per residue table below:
* 1 * Chain identifier (can be absent if none defined)
* 2 * Residue number
* 3 * Residue name
* 4 * Maximum violation in ensemble of models (without any averaging)
* 5 * Model number with the maximum violation
* 6 * Number of models with a violation above cutoff
* 7 * List of models (1 character per model) with a violation above cutoff.
An '*' marks a violation above the cutoff. A '+' indicates the largest
violation above the cutoff and a '-' marks the smallest violation over cutoff.
For models 5, 15, 25,... a ' ' is replaced by a '.'.
For models 10, 20, 30,... a ' ' is replaced by a digit starting at 1.
* 8 * Administrative tag
* 9 * Administrative tag
Description of the tags in the per restraint table below:
* 1 * Restraint ID within restraint list.
First node, FIRST member, first atom's:
* 2 * Chain identifier (can be absent if none defined)
* 3 * Residue number
* 4 * Residue name
* 5 * Name of (pseudo-)atom
First node, SECOND member, first atom's:
* 6 * Chain identifier (can be absent if none defined)
* 7 * Residue number
* 8 * Residue name
* 9 * Name of (pseudo-)atom
FIRST node's:
* 10 * Target distance value (Angstrom)
* 11 * Lower bound distance (Angstrom)
* 12 * Upper bound distance (Angstrom)
* 13 * Average distance in ensemble of models
* 14 * Minimum distance in ensemble of models
* 15 * Maximum distance in ensemble of models
* 16 * Maximum violation (without any averaging)
* 17 * Model number with the maximum violation
* 18 * Number of models with a violation above cutoff
* 19 * List of models with a violation above cutoff. See description above.
* 20 * Administrative tag
* 21 * Administrative tag
;
loop_
_Distance_constraint_stats_per_res.Atom_entity_assembly_ID
_Distance_constraint_stats_per_res.Atom_comp_index_ID
_Distance_constraint_stats_per_res.Atom_comp_ID
_Distance_constraint_stats_per_res.Total_violation
_Distance_constraint_stats_per_res.Max_violation
_Distance_constraint_stats_per_res.Max_violation_model_number
_Distance_constraint_stats_per_res.Over_cutoff_viol_count
_Distance_constraint_stats_per_res.Over_cutoff_viol_per_model
1 2 PRO 0.000 0.000 . 0 "[ . 1 . 2]"
1 3 CYS 0.000 0.000 . 0 "[ . 1 . 2]"
1 4 GLN 2.038 0.581 13 1 "[ . 1 + . 2]"
1 5 CYS 11.784 0.534 3 8 "[ +** * 1** . *- 2]"
1 6 VAL 5.450 0.837 11 7 "[ ** - 1+* . * *]"
1 7 MET 0.081 0.047 16 0 "[ . 1 . 2]"
1 8 CYS 3.727 0.212 15 0 "[ . 1 . 2]"
1 9 GLY 1.464 0.581 13 1 "[ . 1 + . 2]"
1 10 LYS 7.724 0.545 17 1 "[ . 1 . + 2]"
1 11 ALA 0.573 0.097 13 0 "[ . 1 . 2]"
1 12 PHE 2.835 0.392 20 0 "[ . 1 . 2]"
1 13 THR 0.000 0.000 . 0 "[ . 1 . 2]"
1 14 GLN 0.000 0.000 . 0 "[ . 1 . 2]"
1 15 ALA 5.432 0.308 17 0 "[ . 1 . 2]"
1 16 SER 6.281 0.416 17 0 "[ . 1 . 2]"
1 17 SER 0.000 0.000 . 0 "[ . 1 . 2]"
1 18 LEU 22.260 0.837 11 9 "[ *** * 1+* . *- *]"
1 19 ILE 8.853 0.308 17 0 "[ . 1 . 2]"
1 20 ALA 2.184 0.136 11 0 "[ . 1 . 2]"
1 21 HIS 0.810 0.110 16 0 "[ . 1 . 2]"
1 22 VAL 2.945 0.134 12 0 "[ . 1 . 2]"
1 23 ARG 0.091 0.039 14 0 "[ . 1 . 2]"
1 24 GLN 15.163 0.374 4 0 "[ . 1 . 2]"
1 25 HIS 1.456 0.325 14 0 "[ . 1 . 2]"
1 26 THR 1.386 0.140 11 0 "[ . 1 . 2]"
1 27 GLY 0.049 0.049 15 0 "[ . 1 . 2]"
1 28 GLU 0.049 0.049 15 0 "[ . 1 . 2]"
1 29 LYS 0.000 0.000 . 0 "[ . 1 . 2]"
stop_
loop_
_Distance_constraint_stats.Restraint_ID
_Distance_constraint_stats.Atom_1_entity_assembly_ID
_Distance_constraint_stats.Atom_1_comp_index_ID
_Distance_constraint_stats.Atom_1_comp_ID
_Distance_constraint_stats.Atom_1_ID
_Distance_constraint_stats.Atom_2_entity_assembly_ID
_Distance_constraint_stats.Atom_2_comp_index_ID
_Distance_constraint_stats.Atom_2_comp_ID
_Distance_constraint_stats.Atom_2_ID
_Distance_constraint_stats.Node_1_distance_val
_Distance_constraint_stats.Node_1_distance_lower_bound_val
_Distance_constraint_stats.Node_1_distance_upper_bound_val
_Distance_constraint_stats.Distance_average
_Distance_constraint_stats.Distance_minimum
_Distance_constraint_stats.Distance_maximum
_Distance_constraint_stats.Max_violation
_Distance_constraint_stats.Max_violation_model_number
_Distance_constraint_stats.Over_cutoff_violation_count
_Distance_constraint_stats.Over_cutoff_viol_per_model
_Distance_constraint_stats.Distance_constraint_stats_ID
1 1 2 PRO HA 1 2 PRO HG3 4.000 . 4.800 3.463 3.052 4.070 . 0 0 "[ . 1 . 2]" 1
2 1 2 PRO HA 1 3 CYS H 3.900 . 4.700 2.176 2.134 2.293 . 0 0 "[ . 1 . 2]" 1
3 1 2 PRO HB2 1 3 CYS H 4.300 . 5.200 3.704 2.903 3.977 . 0 0 "[ . 1 . 2]" 1
4 1 2 PRO HB3 1 3 CYS H 4.300 . 5.200 3.758 3.269 4.175 . 0 0 "[ . 1 . 2]" 1
5 1 2 PRO HD3 1 2 PRO HG3 3.000 . 3.600 2.311 2.269 2.326 . 0 0 "[ . 1 . 2]" 1
6 1 4 GLN HA 1 4 GLN QG 3.800 . 4.600 2.614 2.220 3.480 . 0 0 "[ . 1 . 2]" 1
7 1 4 GLN HA 1 5 CYS H 3.200 . 3.800 2.229 2.134 2.429 . 0 0 "[ . 1 . 2]" 1
8 1 4 GLN HA 1 11 ALA MB 4.100 . 4.900 2.787 2.424 3.235 . 0 0 "[ . 1 . 2]" 1
9 1 4 GLN HB2 1 5 CYS H 4.300 . 5.200 3.761 2.353 4.289 . 0 0 "[ . 1 . 2]" 1
10 1 4 GLN HB3 1 5 CYS H 4.200 . 4.800 3.167 2.358 3.982 . 0 0 "[ . 1 . 2]" 1
11 1 4 GLN HB3 1 9 GLY QA 4.100 . 4.400 3.271 2.453 4.981 0.581 13 1 "[ . 1 + . 2]" 1
12 1 4 GLN QG 1 5 CYS H 4.000 . 4.800 3.885 3.528 4.075 . 0 0 "[ . 1 . 2]" 1
13 1 4 GLN QG 1 9 GLY QA 4.100 . 4.400 3.665 2.927 3.921 . 0 0 "[ . 1 . 2]" 1
14 1 4 GLN QG 1 11 ALA MB 3.000 . 3.600 2.206 1.757 3.697 0.097 13 0 "[ . 1 . 2]" 1
15 1 5 CYS H 1 5 CYS HB2 3.500 . 3.800 2.426 2.296 2.543 . 0 0 "[ . 1 . 2]" 1
16 1 5 CYS H 1 5 CYS HB3 2.900 . 3.500 2.548 2.459 2.697 . 0 0 "[ . 1 . 2]" 1
17 1 5 CYS H 1 9 GLY H 4.600 . 5.500 4.186 3.937 4.554 . 0 0 "[ . 1 . 2]" 1
18 1 5 CYS H 1 10 LYS H 4.100 . 4.900 3.822 3.519 4.075 . 0 0 "[ . 1 . 2]" 1
19 1 5 CYS H 1 11 ALA HA 3.700 . 4.400 2.959 2.645 3.314 . 0 0 "[ . 1 . 2]" 1
20 1 5 CYS H 1 11 ALA MB 4.300 . 5.200 4.065 3.649 4.505 . 0 0 "[ . 1 . 2]" 1
21 1 5 CYS HA 1 6 VAL H 4.100 . 4.900 2.235 2.158 2.289 . 0 0 "[ . 1 . 2]" 1
22 1 5 CYS HA 1 7 MET H 3.900 . 4.700 3.545 3.291 3.688 . 0 0 "[ . 1 . 2]" 1
23 1 5 CYS HA 1 18 LEU MD1 4.400 . 5.300 2.346 1.905 2.974 . 0 0 "[ . 1 . 2]" 1
24 1 5 CYS HB2 1 8 CYS H 3.500 . 4.200 4.349 4.286 4.412 0.212 15 0 "[ . 1 . 2]" 1
25 1 5 CYS HB2 1 10 LYS H 3.200 . 3.800 3.850 3.818 3.890 0.090 14 0 "[ . 1 . 2]" 1
26 1 5 CYS HB2 1 12 PHE QD 3.700 . 4.400 4.201 3.686 4.419 0.019 13 0 "[ . 1 . 2]" 1
27 1 5 CYS HB2 1 18 LEU MD1 3.300 . 4.000 2.509 1.731 3.215 0.069 12 0 "[ . 1 . 2]" 1
28 1 5 CYS HB2 1 18 LEU MD2 3.000 . 3.600 2.953 2.233 3.437 . 0 0 "[ . 1 . 2]" 1
29 1 5 CYS HB2 1 21 HIS HD2 3.500 . 3.600 2.409 1.960 2.724 . 0 0 "[ . 1 . 2]" 1
30 1 5 CYS HB2 1 22 VAL HA 4.600 . 5.500 4.315 3.906 4.820 . 0 0 "[ . 1 . 2]" 1
31 1 5 CYS HB3 1 7 MET H 4.100 . 4.900 3.994 3.709 4.193 . 0 0 "[ . 1 . 2]" 1
32 1 5 CYS HB3 1 8 CYS H 3.100 . 3.700 2.921 2.799 3.085 . 0 0 "[ . 1 . 2]" 1
33 1 5 CYS HB3 1 9 GLY H 3.800 . 4.600 2.655 2.369 3.091 . 0 0 "[ . 1 . 2]" 1
34 1 5 CYS HB3 1 10 LYS H 2.900 . 3.500 2.457 2.254 2.656 . 0 0 "[ . 1 . 2]" 1
35 1 5 CYS HB3 1 18 LEU MD1 3.400 . 4.100 3.762 3.011 4.248 0.148 7 0 "[ . 1 . 2]" 1
36 1 5 CYS HB3 1 18 LEU MD2 3.200 . 3.800 4.003 3.504 4.334 0.534 3 8 "[ +** * 1** . *- 2]" 1
37 1 5 CYS HB3 1 21 HIS HD2 . . 3.800 3.615 3.278 3.857 0.057 4 0 "[ . 1 . 2]" 1
38 1 5 CYS HB3 1 22 VAL MG2 3.400 . 4.100 4.163 4.117 4.234 0.134 12 0 "[ . 1 . 2]" 1
39 1 6 VAL H 1 6 VAL HB 3.900 . 4.700 2.834 2.388 3.624 . 0 0 "[ . 1 . 2]" 1
40 1 6 VAL H 1 6 VAL MG2 3.300 . 4.000 2.557 1.724 3.759 0.076 3 0 "[ . 1 . 2]" 1
41 1 6 VAL H 1 7 MET H 4.600 . 5.500 2.797 2.714 2.882 . 0 0 "[ . 1 . 2]" 1
42 1 6 VAL H 1 18 LEU MD1 3.300 . 4.000 3.988 3.301 4.837 0.837 11 7 "[ ** - 1+* . * *]" 1
43 1 6 VAL HA 1 6 VAL QG 2.900 . 3.500 2.218 2.132 2.300 . 0 0 "[ . 1 . 2]" 1
44 1 6 VAL HA 1 6 VAL MG2 3.100 . 3.700 2.592 2.304 3.212 . 0 0 "[ . 1 . 2]" 1
45 1 6 VAL HA 1 7 MET H 4.000 . 4.800 3.418 3.301 3.479 . 0 0 "[ . 1 . 2]" 1
46 1 6 VAL HA 1 8 CYS H 4.500 . 5.400 4.536 4.346 4.810 . 0 0 "[ . 1 . 2]" 1
47 1 6 VAL MG2 1 7 MET H 3.500 . 4.200 3.632 2.620 4.073 . 0 0 "[ . 1 . 2]" 1
48 1 7 MET H 1 7 MET HA 3.000 . 3.600 2.868 2.824 2.921 . 0 0 "[ . 1 . 2]" 1
49 1 7 MET H 1 7 MET QB 3.300 . 4.000 2.360 2.280 2.426 . 0 0 "[ . 1 . 2]" 1
50 1 7 MET H 1 7 MET QG 3.300 . 4.000 2.747 2.327 4.047 0.047 16 0 "[ . 1 . 2]" 1
51 1 7 MET H 1 8 CYS H 3.300 . 3.800 2.570 2.289 2.749 . 0 0 "[ . 1 . 2]" 1
52 1 7 MET H 1 9 GLY H 4.100 . 4.900 3.720 3.407 3.931 . 0 0 "[ . 1 . 2]" 1
53 1 7 MET HA 1 8 CYS H 4.000 . 4.800 3.594 3.560 3.615 . 0 0 "[ . 1 . 2]" 1
54 1 8 CYS H 1 8 CYS HB2 3.700 . 4.400 3.847 3.815 3.867 . 0 0 "[ . 1 . 2]" 1
55 1 8 CYS H 1 8 CYS HB3 3.600 . 4.200 3.022 2.917 3.075 . 0 0 "[ . 1 . 2]" 1
56 1 8 CYS H 1 9 GLY QA 4.300 . 5.200 3.961 3.915 4.046 . 0 0 "[ . 1 . 2]" 1
57 1 8 CYS HA 1 8 CYS HB2 2.900 . 3.500 2.386 2.372 2.407 . 0 0 "[ . 1 . 2]" 1
58 1 8 CYS HA 1 8 CYS HB3 2.900 . 3.500 2.488 2.457 2.512 . 0 0 "[ . 1 . 2]" 1
59 1 8 CYS HA 1 9 GLY H 4.100 . 4.900 3.415 3.292 3.504 . 0 0 "[ . 1 . 2]" 1
60 1 8 CYS HB2 1 25 HIS HE1 2.900 . 3.500 3.097 2.918 3.224 . 0 0 "[ . 1 . 2]" 1
61 1 8 CYS HB3 1 25 HIS HE1 2.900 . 3.500 1.767 1.700 1.883 0.100 5 0 "[ . 1 . 2]" 1
62 1 9 GLY H 1 10 LYS H 3.500 . 4.200 2.499 2.248 2.677 . 0 0 "[ . 1 . 2]" 1
63 1 9 GLY QA 1 10 LYS H 3.600 . 4.300 2.933 2.896 2.954 . 0 0 "[ . 1 . 2]" 1
64 1 10 LYS H 1 10 LYS HA . . 3.000 2.846 2.737 2.931 . 0 0 "[ . 1 . 2]" 1
65 1 10 LYS H 1 10 LYS HB2 3.400 . 3.700 2.272 2.107 2.577 . 0 0 "[ . 1 . 2]" 1
66 1 10 LYS H 1 10 LYS HB3 3.100 . 3.700 3.402 2.826 3.632 . 0 0 "[ . 1 . 2]" 1
67 1 10 LYS H 1 10 LYS HD2 3.600 . 3.800 3.322 2.375 4.345 0.545 17 1 "[ . 1 . + 2]" 1
68 1 10 LYS H 1 10 LYS HD3 3.500 . 4.200 3.194 2.728 4.265 0.065 18 0 "[ . 1 . 2]" 1
69 1 10 LYS H 1 10 LYS HG2 4.100 . 4.400 3.851 2.183 4.501 0.101 7 0 "[ . 1 . 2]" 1
70 1 10 LYS H 1 10 LYS HG3 3.700 . 4.400 4.126 3.690 4.485 0.085 3 0 "[ . 1 . 2]" 1
71 1 10 LYS HA 1 10 LYS HD2 3.600 . 4.300 2.359 1.751 2.704 0.049 18 0 "[ . 1 . 2]" 1
72 1 10 LYS HA 1 10 LYS HD3 3.800 . 4.600 3.223 1.952 3.932 . 0 0 "[ . 1 . 2]" 1
73 1 10 LYS HA 1 10 LYS HE2 4.000 . 4.800 4.506 3.925 4.935 0.135 13 0 "[ . 1 . 2]" 1
74 1 10 LYS HA 1 10 LYS HE3 4.100 . 4.900 4.390 3.780 4.888 . 0 0 "[ . 1 . 2]" 1
75 1 10 LYS HA 1 10 LYS HG2 4.100 . 4.900 3.551 3.093 3.654 . 0 0 "[ . 1 . 2]" 1
76 1 10 LYS HA 1 10 LYS HG3 4.200 . 5.000 2.752 2.377 3.734 . 0 0 "[ . 1 . 2]" 1
77 1 10 LYS HA 1 11 ALA H 2.700 . 3.200 2.160 2.120 2.212 . 0 0 "[ . 1 . 2]" 1
78 1 10 LYS HB2 1 10 LYS HE2 4.300 . 5.200 4.598 4.180 5.466 0.266 4 0 "[ . 1 . 2]" 1
79 1 10 LYS HB2 1 10 LYS HE3 4.500 . 5.400 4.682 4.285 5.489 0.089 9 0 "[ . 1 . 2]" 1
80 1 10 LYS HB3 1 10 LYS HE2 4.300 . 5.200 4.844 4.018 5.496 0.296 2 0 "[ . 1 . 2]" 1
81 1 10 LYS HB3 1 10 LYS HE3 4.300 . 5.200 4.887 4.197 5.496 0.296 5 0 "[ . 1 . 2]" 1
82 1 10 LYS HD2 1 10 LYS HE2 3.000 . 3.600 2.734 2.393 3.020 . 0 0 "[ . 1 . 2]" 1
83 1 10 LYS HD2 1 10 LYS HE3 3.000 . 3.600 2.556 2.377 3.013 . 0 0 "[ . 1 . 2]" 1
84 1 10 LYS HE2 1 10 LYS HG2 3.700 . 4.400 2.947 2.431 3.730 . 0 0 "[ . 1 . 2]" 1
85 1 10 LYS HE2 1 10 LYS HG3 3.600 . 4.300 3.012 2.404 3.763 . 0 0 "[ . 1 . 2]" 1
86 1 10 LYS HE3 1 10 LYS HG2 3.800 . 4.100 3.163 2.414 3.802 . 0 0 "[ . 1 . 2]" 1
87 1 10 LYS HE3 1 10 LYS HG3 3.700 . 4.400 2.940 2.399 3.730 . 0 0 "[ . 1 . 2]" 1
88 1 11 ALA H 1 11 ALA MB 2.800 . 3.200 2.384 2.339 2.509 . 0 0 "[ . 1 . 2]" 1
89 1 11 ALA H 1 12 PHE H 3.900 . 4.700 4.456 4.255 4.543 . 0 0 "[ . 1 . 2]" 1
90 1 11 ALA HA 1 12 PHE H 3.100 . 3.700 2.205 2.120 2.378 . 0 0 "[ . 1 . 2]" 1
91 1 11 ALA MB 1 12 PHE H 3.400 . 3.800 2.859 2.386 3.227 . 0 0 "[ . 1 . 2]" 1
92 1 12 PHE H 1 12 PHE HB3 3.800 . 4.600 3.740 3.592 3.808 . 0 0 "[ . 1 . 2]" 1
93 1 12 PHE H 1 12 PHE QD 3.800 . 4.600 3.331 2.874 3.667 . 0 0 "[ . 1 . 2]" 1
94 1 12 PHE HB2 1 12 PHE QD 3.200 . 3.800 2.301 2.258 2.379 . 0 0 "[ . 1 . 2]" 1
95 1 12 PHE HB2 1 18 LEU HB2 4.600 . 5.500 2.371 1.895 2.881 . 0 0 "[ . 1 . 2]" 1
96 1 12 PHE HB2 1 18 LEU HB3 4.200 . 5.000 4.098 3.609 4.618 . 0 0 "[ . 1 . 2]" 1
97 1 12 PHE QD 1 18 LEU HB2 4.500 . 5.400 3.077 2.683 3.291 . 0 0 "[ . 1 . 2]" 1
98 1 12 PHE QD 1 18 LEU HB3 3.700 . 4.400 4.419 4.244 4.475 0.075 19 0 "[ . 1 . 2]" 1
99 1 12 PHE QD 1 18 LEU MD1 3.600 . 4.300 2.812 1.408 4.017 0.392 20 0 "[ . 1 . 2]" 1
100 1 13 THR H 1 14 GLN H 4.200 . 5.000 2.482 2.272 2.621 . 0 0 "[ . 1 . 2]" 1
101 1 14 GLN H 1 14 GLN HA 3.000 . 3.600 2.936 2.919 2.946 . 0 0 "[ . 1 . 2]" 1
102 1 14 GLN HA 1 16 SER H 3.800 . 4.600 3.986 3.643 4.235 . 0 0 "[ . 1 . 2]" 1
103 1 15 ALA HA 1 18 LEU H 3.700 . 4.200 3.562 3.383 3.735 . 0 0 "[ . 1 . 2]" 1
104 1 15 ALA HA 1 18 LEU HB2 4.100 . 4.900 3.032 2.722 3.673 . 0 0 "[ . 1 . 2]" 1
105 1 15 ALA HA 1 18 LEU HB3 4.500 . 5.400 2.783 2.500 3.019 . 0 0 "[ . 1 . 2]" 1
106 1 15 ALA HA 1 19 ILE H 3.600 . 4.300 4.254 4.109 4.367 0.067 3 0 "[ . 1 . 2]" 1
107 1 15 ALA HA 1 19 ILE MD 3.500 . 4.200 4.270 4.224 4.372 0.172 11 0 "[ . 1 . 2]" 1
108 1 15 ALA HA 1 19 ILE HG12 4.600 . 5.500 4.402 4.130 5.527 0.027 10 0 "[ . 1 . 2]" 1
109 1 15 ALA HA 1 19 ILE HG13 4.500 . 5.400 5.385 4.083 5.708 0.308 17 0 "[ . 1 . 2]" 1
110 1 15 ALA MB 1 18 LEU HB3 3.400 . 4.100 3.889 3.562 4.154 0.054 3 0 "[ . 1 . 2]" 1
111 1 16 SER HA 1 16 SER HB2 2.900 . 3.500 2.797 2.435 3.035 . 0 0 "[ . 1 . 2]" 1
112 1 16 SER HA 1 16 SER HB3 2.900 . 3.500 2.541 2.345 3.038 . 0 0 "[ . 1 . 2]" 1
113 1 16 SER HA 1 18 LEU HB3 3.400 . 4.100 4.414 4.313 4.516 0.416 17 0 "[ . 1 . 2]" 1
114 1 17 SER H 1 18 LEU H 3.400 . 4.000 2.532 2.384 2.598 . 0 0 "[ . 1 . 2]" 1
115 1 17 SER HA 1 18 LEU H 4.100 . 4.900 3.491 3.451 3.516 . 0 0 "[ . 1 . 2]" 1
116 1 17 SER HA 1 20 ALA H 3.800 . 4.600 3.576 3.258 3.861 . 0 0 "[ . 1 . 2]" 1
117 1 17 SER HA 1 20 ALA MB 3.400 . 4.000 2.991 2.471 3.656 . 0 0 "[ . 1 . 2]" 1
118 1 18 LEU H 1 18 LEU HB2 3.300 . 4.000 2.356 2.190 2.539 . 0 0 "[ . 1 . 2]" 1
119 1 18 LEU H 1 18 LEU HB3 3.300 . 4.000 2.593 2.465 2.710 . 0 0 "[ . 1 . 2]" 1
120 1 18 LEU H 1 18 LEU MD1 4.200 . 5.000 4.158 4.000 4.268 . 0 0 "[ . 1 . 2]" 1
121 1 18 LEU H 1 18 LEU MD2 3.900 . 4.700 4.045 3.761 4.315 . 0 0 "[ . 1 . 2]" 1
122 1 18 LEU H 1 18 LEU HG 3.900 . 4.700 4.480 4.417 4.525 . 0 0 "[ . 1 . 2]" 1
123 1 18 LEU H 1 19 ILE H 3.600 . 4.300 2.756 2.634 2.868 . 0 0 "[ . 1 . 2]" 1
124 1 18 LEU H 1 19 ILE HB 4.400 . 5.300 5.067 4.917 5.176 . 0 0 "[ . 1 . 2]" 1
125 1 18 LEU HA 1 18 LEU MD1 3.500 . 4.200 2.435 1.917 2.977 . 0 0 "[ . 1 . 2]" 1
126 1 18 LEU HA 1 19 ILE H 4.400 . 5.300 3.546 3.526 3.568 . 0 0 "[ . 1 . 2]" 1
127 1 18 LEU HA 1 20 ALA H 4.300 . 5.200 4.463 4.274 4.572 . 0 0 "[ . 1 . 2]" 1
128 1 18 LEU HA 1 20 ALA MB 4.100 . 4.900 4.867 4.644 4.977 0.077 14 0 "[ . 1 . 2]" 1
129 1 18 LEU HA 1 21 HIS H . . 3.700 3.420 3.221 3.651 . 0 0 "[ . 1 . 2]" 1
130 1 18 LEU HA 1 21 HIS HB3 4.200 . 5.000 2.356 2.061 2.733 . 0 0 "[ . 1 . 2]" 1
131 1 18 LEU HA 1 22 VAL H 3.300 . 4.000 3.940 3.739 4.049 0.049 16 0 "[ . 1 . 2]" 1
132 1 18 LEU HB2 1 19 ILE H 3.600 . 4.300 3.651 3.427 3.913 . 0 0 "[ . 1 . 2]" 1
133 1 18 LEU HB2 1 19 ILE HA 4.700 . 5.600 5.502 5.433 5.556 . 0 0 "[ . 1 . 2]" 1
134 1 18 LEU HB3 1 18 LEU MD2 3.400 . 4.100 2.845 2.327 3.215 . 0 0 "[ . 1 . 2]" 1
135 1 18 LEU HB3 1 19 ILE H 3.400 . 4.100 2.327 2.092 2.638 . 0 0 "[ . 1 . 2]" 1
136 1 18 LEU MD1 1 21 HIS HB3 4.200 . 5.000 2.999 2.048 3.809 . 0 0 "[ . 1 . 2]" 1
137 1 18 LEU MD1 1 22 VAL H 4.100 . 4.900 3.281 2.999 3.922 . 0 0 "[ . 1 . 2]" 1
138 1 18 LEU MD2 1 22 VAL H 4.300 . 5.200 4.646 3.999 5.031 . 0 0 "[ . 1 . 2]" 1
139 1 18 LEU HG 1 19 ILE H 3.700 . 4.400 4.167 3.672 4.524 0.124 9 0 "[ . 1 . 2]" 1
140 1 19 ILE H 1 19 ILE HB 3.200 . 3.800 2.703 2.625 2.765 . 0 0 "[ . 1 . 2]" 1
141 1 19 ILE H 1 19 ILE MD 3.800 . 4.600 2.902 2.691 3.279 . 0 0 "[ . 1 . 2]" 1
142 1 19 ILE H 1 19 ILE HG12 3.900 . 4.700 2.081 1.797 3.324 0.003 5 0 "[ . 1 . 2]" 1
143 1 19 ILE H 1 19 ILE HG13 3.400 . 4.100 3.213 1.827 3.530 . 0 0 "[ . 1 . 2]" 1
144 1 19 ILE H 1 19 ILE MG 3.400 . 4.100 3.762 3.746 3.780 . 0 0 "[ . 1 . 2]" 1
145 1 19 ILE H 1 20 ALA H 3.400 . 4.100 2.837 2.761 2.903 . 0 0 "[ . 1 . 2]" 1
146 1 19 ILE H 1 20 ALA MB 4.200 . 5.000 4.484 4.402 4.557 . 0 0 "[ . 1 . 2]" 1
147 1 19 ILE HA 1 19 ILE MD 3.600 . 4.300 2.351 2.037 3.895 . 0 0 "[ . 1 . 2]" 1
148 1 19 ILE HA 1 19 ILE HG12 3.700 . 4.400 3.094 2.663 3.237 . 0 0 "[ . 1 . 2]" 1
149 1 19 ILE HA 1 19 ILE HG13 3.600 . 4.000 3.635 2.865 3.793 . 0 0 "[ . 1 . 2]" 1
150 1 19 ILE HA 1 19 ILE MG 3.000 . 3.600 2.327 2.288 2.371 . 0 0 "[ . 1 . 2]" 1
151 1 19 ILE HA 1 20 ALA H 4.100 . 4.900 3.553 3.541 3.562 . 0 0 "[ . 1 . 2]" 1
152 1 19 ILE HA 1 20 ALA MB 4.400 . 5.300 5.032 5.014 5.046 . 0 0 "[ . 1 . 2]" 1
153 1 19 ILE HA 1 22 VAL H . . 3.600 3.351 3.278 3.436 . 0 0 "[ . 1 . 2]" 1
154 1 19 ILE HA 1 22 VAL HB 3.600 . 4.300 3.453 3.317 3.572 . 0 0 "[ . 1 . 2]" 1
155 1 19 ILE HA 1 22 VAL MG1 3.100 . 3.700 1.916 1.782 2.110 0.018 2 0 "[ . 1 . 2]" 1
156 1 19 ILE HA 1 23 ARG H 4.200 . 4.600 4.122 3.936 4.406 . 0 0 "[ . 1 . 2]" 1
157 1 19 ILE HB 1 19 ILE MD 2.900 . 3.500 3.105 2.325 3.245 . 0 0 "[ . 1 . 2]" 1
158 1 19 ILE HB 1 20 ALA H 3.100 . 3.700 2.540 2.494 2.608 . 0 0 "[ . 1 . 2]" 1
159 1 19 ILE HB 1 20 ALA HA 3.400 . 4.100 4.178 4.126 4.236 0.136 11 0 "[ . 1 . 2]" 1
160 1 19 ILE HB 1 20 ALA MB 3.300 . 4.000 3.941 3.896 4.005 0.005 8 0 "[ . 1 . 2]" 1
161 1 19 ILE MD 1 20 ALA H 4.400 . 5.300 4.528 4.306 4.631 . 0 0 "[ . 1 . 2]" 1
162 1 19 ILE HG13 1 19 ILE MG 3.000 . 3.600 2.484 2.315 3.189 . 0 0 "[ . 1 . 2]" 1
163 1 19 ILE MG 1 20 ALA H 3.500 . 4.100 3.543 3.449 3.636 . 0 0 "[ . 1 . 2]" 1
164 1 19 ILE MG 1 20 ALA HA 3.400 . 4.100 3.637 3.531 3.731 . 0 0 "[ . 1 . 2]" 1
165 1 19 ILE MG 1 20 ALA MB 3.600 . 4.300 4.267 4.161 4.374 0.074 16 0 "[ . 1 . 2]" 1
166 1 19 ILE MG 1 22 VAL H 4.400 . 5.300 4.670 4.606 4.753 . 0 0 "[ . 1 . 2]" 1
167 1 19 ILE MG 1 22 VAL HB 4.100 . 4.900 4.941 4.909 4.977 0.077 4 0 "[ . 1 . 2]" 1
168 1 19 ILE MG 1 22 VAL MG1 2.700 . 3.200 2.812 2.730 2.940 . 0 0 "[ . 1 . 2]" 1
169 1 20 ALA H 1 20 ALA MB 2.800 . 3.200 2.237 2.221 2.253 . 0 0 "[ . 1 . 2]" 1
170 1 20 ALA H 1 21 HIS H 3.000 . 3.600 2.634 2.567 2.698 . 0 0 "[ . 1 . 2]" 1
171 1 20 ALA H 1 22 VAL H 4.100 . 4.900 4.122 4.017 4.220 . 0 0 "[ . 1 . 2]" 1
172 1 20 ALA HA 1 21 HIS H 3.300 . 4.000 3.512 3.491 3.527 . 0 0 "[ . 1 . 2]" 1
173 1 20 ALA HA 1 23 ARG H 3.100 . 3.700 3.661 3.524 3.739 0.039 14 0 "[ . 1 . 2]" 1
174 1 20 ALA MB 1 21 HIS H 3.200 . 3.700 2.418 2.332 2.524 . 0 0 "[ . 1 . 2]" 1
175 1 20 ALA MB 1 22 VAL H 4.500 . 5.400 4.546 4.432 4.669 . 0 0 "[ . 1 . 2]" 1
176 1 21 HIS H 1 21 HIS HB2 3.000 . 3.600 2.656 2.589 2.744 . 0 0 "[ . 1 . 2]" 1
177 1 21 HIS H 1 21 HIS HB3 3.200 . 3.600 2.306 2.264 2.352 . 0 0 "[ . 1 . 2]" 1
178 1 21 HIS H 1 21 HIS HD2 4.300 . 5.200 4.776 4.690 4.851 . 0 0 "[ . 1 . 2]" 1
179 1 21 HIS H 1 22 VAL H 3.400 . 3.400 2.744 2.675 2.858 . 0 0 "[ . 1 . 2]" 1
180 1 21 HIS HA 1 22 VAL H 3.900 . 4.100 3.564 3.537 3.588 . 0 0 "[ . 1 . 2]" 1
181 1 21 HIS HB2 1 21 HIS HD2 4.000 . 4.600 3.912 3.868 3.932 . 0 0 "[ . 1 . 2]" 1
182 1 21 HIS HB2 1 22 VAL H 4.000 . 4.800 3.986 3.873 4.092 . 0 0 "[ . 1 . 2]" 1
183 1 21 HIS HB3 1 21 HIS HD2 4.000 . 4.800 2.855 2.763 2.905 . 0 0 "[ . 1 . 2]" 1
184 1 21 HIS HB3 1 22 VAL H 3.800 . 4.100 2.641 2.469 2.804 . 0 0 "[ . 1 . 2]" 1
185 1 21 HIS HB3 1 22 VAL HA 4.000 . 4.700 4.439 4.356 4.502 . 0 0 "[ . 1 . 2]" 1
186 1 21 HIS HB3 1 22 VAL HB 4.100 . 4.900 4.188 3.998 4.348 . 0 0 "[ . 1 . 2]" 1
187 1 21 HIS HB3 1 22 VAL MG1 3.900 . 4.700 4.615 4.496 4.729 0.029 10 0 "[ . 1 . 2]" 1
188 1 21 HIS HD2 1 22 VAL H 3.400 . 4.100 3.243 3.040 3.407 . 0 0 "[ . 1 . 2]" 1
189 1 21 HIS HD2 1 22 VAL HA 3.700 . 4.400 2.744 2.519 3.119 . 0 0 "[ . 1 . 2]" 1
190 1 21 HIS HD2 1 22 VAL HB 4.500 . 5.400 3.371 3.165 3.507 . 0 0 "[ . 1 . 2]" 1
191 1 21 HIS HD2 1 22 VAL MG1 4.600 . 4.600 4.609 4.437 4.710 0.110 16 0 "[ . 1 . 2]" 1
192 1 21 HIS HD2 1 22 VAL MG2 3.300 . 4.000 3.669 3.420 3.935 . 0 0 "[ . 1 . 2]" 1
193 1 21 HIS HD2 1 25 HIS HD2 3.700 . 4.400 3.769 3.592 4.038 . 0 0 "[ . 1 . 2]" 1
194 1 22 VAL H 1 22 VAL HB 2.800 . 3.400 2.401 2.297 2.467 . 0 0 "[ . 1 . 2]" 1
195 1 22 VAL H 1 22 VAL MG1 . . 3.200 2.413 2.318 2.575 . 0 0 "[ . 1 . 2]" 1
196 1 22 VAL H 1 22 VAL MG2 3.500 . 3.800 3.741 3.680 3.776 . 0 0 "[ . 1 . 2]" 1
197 1 22 VAL H 1 23 ARG H 3.000 . 3.600 2.560 2.498 2.638 . 0 0 "[ . 1 . 2]" 1
198 1 22 VAL HA 1 22 VAL MG1 3.200 . 3.800 3.203 3.184 3.214 . 0 0 "[ . 1 . 2]" 1
199 1 22 VAL HA 1 22 VAL MG2 3.000 . 3.600 2.246 2.211 2.270 . 0 0 "[ . 1 . 2]" 1
200 1 22 VAL HA 1 23 ARG H 3.600 . 4.300 3.472 3.458 3.499 . 0 0 "[ . 1 . 2]" 1
201 1 22 VAL HA 1 24 GLN H 4.100 . 4.900 3.694 3.547 3.828 . 0 0 "[ . 1 . 2]" 1
202 1 22 VAL HA 1 25 HIS H 3.600 . 4.300 3.548 3.290 3.742 . 0 0 "[ . 1 . 2]" 1
203 1 22 VAL HA 1 25 HIS HD2 2.800 . 3.400 2.369 1.968 2.726 . 0 0 "[ . 1 . 2]" 1
204 1 22 VAL HB 1 23 ARG H 3.600 . 4.200 3.929 3.849 3.993 . 0 0 "[ . 1 . 2]" 1
205 1 22 VAL MG1 1 23 ARG H 4.000 . 4.800 2.420 2.365 2.481 . 0 0 "[ . 1 . 2]" 1
206 1 22 VAL MG2 1 23 ARG H 3.600 . 4.300 4.057 3.989 4.150 . 0 0 "[ . 1 . 2]" 1
207 1 23 ARG H 1 24 GLN H 3.100 . 3.500 2.612 2.511 2.680 . 0 0 "[ . 1 . 2]" 1
208 1 23 ARG HA 1 26 THR H 3.700 . 4.400 3.217 2.889 3.774 . 0 0 "[ . 1 . 2]" 1
209 1 24 GLN H 1 24 GLN HA 3.000 . 3.600 2.809 2.785 2.850 . 0 0 "[ . 1 . 2]" 1
210 1 24 GLN H 1 24 GLN HB2 3.300 . 3.400 2.469 2.283 2.825 . 0 0 "[ . 1 . 2]" 1
211 1 24 GLN H 1 24 GLN HB3 2.700 . 3.200 3.471 2.021 3.560 0.360 1 0 "[ . 1 . 2]" 1
212 1 24 GLN H 1 24 GLN HG2 3.600 . 3.800 2.279 1.915 3.953 0.153 18 0 "[ . 1 . 2]" 1
213 1 24 GLN H 1 24 GLN HG3 3.400 . 4.100 3.614 3.350 4.442 0.342 18 0 "[ . 1 . 2]" 1
214 1 24 GLN H 1 25 HIS H 3.100 . 3.500 2.579 2.422 2.702 . 0 0 "[ . 1 . 2]" 1
215 1 24 GLN H 1 26 THR H 3.200 . 3.800 3.868 3.783 3.940 0.140 11 0 "[ . 1 . 2]" 1
216 1 24 GLN HA 1 24 GLN HG2 3.000 . 3.600 3.055 2.709 3.296 . 0 0 "[ . 1 . 2]" 1
217 1 24 GLN HA 1 24 GLN HG3 2.800 . 3.400 3.679 2.989 3.774 0.374 4 0 "[ . 1 . 2]" 1
218 1 24 GLN HA 1 25 HIS H 3.500 . 4.200 3.499 3.439 3.542 . 0 0 "[ . 1 . 2]" 1
219 1 24 GLN HA 1 26 THR H 4.400 . 5.300 3.998 3.608 4.343 . 0 0 "[ . 1 . 2]" 1
220 1 24 GLN HB2 1 24 GLN HG2 2.800 . 3.400 2.475 2.350 2.975 . 0 0 "[ . 1 . 2]" 1
221 1 24 GLN HB2 1 25 HIS HD2 4.100 . 4.900 3.061 2.827 4.622 . 0 0 "[ . 1 . 2]" 1
222 1 24 GLN HB3 1 24 GLN HG2 2.800 . 3.400 2.973 2.518 3.005 . 0 0 "[ . 1 . 2]" 1
223 1 24 GLN HB3 1 25 HIS H 3.400 . 4.100 3.682 2.876 3.963 . 0 0 "[ . 1 . 2]" 1
224 1 24 GLN HB3 1 25 HIS HD2 4.300 . 5.200 4.415 2.893 4.855 . 0 0 "[ . 1 . 2]" 1
225 1 24 GLN HG2 1 25 HIS H 4.100 . 4.900 4.213 3.079 4.535 . 0 0 "[ . 1 . 2]" 1
226 1 24 GLN HG2 1 25 HIS HD2 4.200 . 5.000 4.731 3.540 5.325 0.325 14 0 "[ . 1 . 2]" 1
227 1 24 GLN HG3 1 25 HIS HD2 4.400 . 5.300 5.082 5.000 5.377 0.077 20 0 "[ . 1 . 2]" 1
228 1 25 HIS H 1 25 HIS HB2 3.200 . 3.800 2.503 2.424 2.591 . 0 0 "[ . 1 . 2]" 1
229 1 25 HIS H 1 25 HIS HB3 3.600 . 3.700 3.625 3.605 3.647 . 0 0 "[ . 1 . 2]" 1
230 1 25 HIS H 1 25 HIS HD2 4.100 . 4.900 2.322 2.112 2.586 . 0 0 "[ . 1 . 2]" 1
231 1 25 HIS H 1 26 THR H 3.900 . 4.200 2.411 2.301 2.564 . 0 0 "[ . 1 . 2]" 1
232 1 25 HIS HB2 1 25 HIS HD2 3.700 . 4.400 2.895 2.841 2.957 . 0 0 "[ . 1 . 2]" 1
233 1 25 HIS HB3 1 25 HIS HD2 4.000 . 4.300 3.934 3.914 3.952 . 0 0 "[ . 1 . 2]" 1
234 1 26 THR H 1 26 THR MG 3.900 . 4.700 3.301 2.051 3.878 . 0 0 "[ . 1 . 2]" 1
235 1 27 GLY HA2 1 28 GLU H 3.400 . 4.100 2.961 2.291 3.483 . 0 0 "[ . 1 . 2]" 1
236 1 27 GLY HA2 1 28 GLU QB 4.000 . 4.800 4.542 3.981 4.849 0.049 15 0 "[ . 1 . 2]" 1
237 1 27 GLY HA2 1 28 GLU QG 4.200 . 5.000 3.950 3.352 4.664 . 0 0 "[ . 1 . 2]" 1
238 1 27 GLY HA3 1 28 GLU H 3.400 . 4.100 2.287 2.103 2.703 . 0 0 "[ . 1 . 2]" 1
239 1 27 GLY HA3 1 28 GLU QB 4.000 . 4.800 4.426 3.876 4.796 . 0 0 "[ . 1 . 2]" 1
240 1 27 GLY HA3 1 28 GLU QG 4.200 . 5.000 4.138 3.347 4.624 . 0 0 "[ . 1 . 2]" 1
241 1 28 GLU H 1 28 GLU QG 3.700 . 4.400 2.677 1.846 3.398 . 0 0 "[ . 1 . 2]" 1
242 1 28 GLU H 1 29 LYS H 4.000 . 4.800 4.426 3.968 4.580 . 0 0 "[ . 1 . 2]" 1
243 1 28 GLU HA 1 28 GLU QG 3.700 . 3.800 2.765 2.290 3.348 . 0 0 "[ . 1 . 2]" 1
244 1 28 GLU HA 1 29 LYS H 3.100 . 3.600 2.375 2.119 2.686 . 0 0 "[ . 1 . 2]" 1
245 1 28 GLU QB 1 29 LYS H 3.900 . 4.300 2.560 1.995 3.575 . 0 0 "[ . 1 . 2]" 1
246 1 28 GLU QG 1 29 LYS H 4.200 . 4.900 3.837 3.301 4.359 . 0 0 "[ . 1 . 2]" 1
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